4-[(3R)-pyrrolidin-3-yl]-4H-1,2,4-triazole

• ChemBase ID: 814151
• Molecular Formular: C6H10N4
• Molecular Mass: 138.1704
• Monoisotopic Mass: 138.09054634
• SMILES: n1ncn(c1)[C@H]1CNCC1
• Canonical SMILES: C1NC[C@@H](C1)n1cnnc1
• InChI: InChI=1S/C6H10N4/c1-2-7-3-6(1)10-4-8-9-5-10/h4-7H,1-3H2/t6-/m1/s1
• InChIKey: OODMRGGFZMJUCD-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3R)-pyrrolidin-3-yl]-4H-1,2,4-triazole
• IUPAC Traditional name: 4-[(3R)-pyrrolidin-3-yl]-1,2,4-triazole
• Synonyms: (R)-4-(pyrrolidin-3-yl)-4H-1,2,4-triazole

Database IDs

• CAS Number: 1234191-65-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.533945
• LogD (pH = 7.4): -4.2020764
• Log P: -1.2982013
• Molar Refractivity: 39.4167 cm^3
• Polarizability: 14.358124 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%